GENERAL INFO

Title: 000141466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -978.644812920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9274 4.9821 0.7310 7.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5835 -142.1697 -132.8728 10.7075 1.3708 -1.2198

JOB |

Energies

Energy Value Units
SCF Done: -978.644819483 Eh
Zero-point correction 0.358098 Eh
Thermal correction to Energy 0.378929 Eh
Thermal correction to Enthalpy 0.379874 Eh
Thermal correction to Gibbs Free Energy 0.308095 Eh
Sum of electronic and zero-point Energies -978.286721 Eh
Sum of electronic and thermal Energies -978.265890 Eh
Sum of electronic and thermal Enthalpies -978.264946 Eh
Sum of electronic and thermal Free Energies -978.336724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9098 -4.9692 0.9322 7.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6852 -142.2513 -133.0087 11.5176 -1.8213 1.6709

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